CID 5280075

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-[(3-chloro-4-fluoro-phenyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C44H49ClFN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC(=C(C=C3)F)Cl)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H49ClFN5O9S/c1-9-26-23-44(26,40(54)50-61(56,57)29-16-18-32(46)31(45)21-29)49-38(52)35-20-28(24-51(35)39(53)37(42(2,3)4)48-41(55)60-43(5,6)7)59-36-22-33(25-13-11-10-12-14-25)47-34-19-27(58-8)15-17-30(34)36/h9-19,21-22,26,28,35,37H,1,20,23-24H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t26-,28-,35+,37-,44-/m1/s1
InChIKey
HCEQKTIDDWKPRM-GDCMXCCDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(3-chloro-4-fluorophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

877.29236 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.29964 240.1
[M+Na]+ 900.28158 253.3
[M-H]- 876.28508 244.4
[M+NH4]+ 895.32618 246.1
[M+K]+ 916.25552 236.7
[M+H-H2O]+ 860.28962 219.0
[M+HCOO]- 922.29056 247.6
[M+CH3COO]- 936.30621 307.6
[M+Na-2H]- 898.26703 263.6
[M]+ 877.29181 274.6
[M]- 877.29291 274.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.